USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 114 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -147:sc= -0.495 (180deg=-1.64) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 41 N GLY A 3 6.246 -1.573 2.219 1.00 0.00 N ATOM 42 CA GLY A 3 5.122 -2.258 1.522 1.00 0.00 C ATOM 43 C GLY A 3 4.936 -1.650 0.131 1.00 0.00 C ATOM 44 O GLY A 3 4.187 -0.710 -0.051 1.00 0.00 O ATOM 0 HA2 GLY A 3 5.328 -3.325 1.439 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.204 -2.155 2.101 1.00 0.00 H new ATOM 48 N LYS A 4 5.611 -2.179 -0.851 1.00 0.00 N ATOM 49 CA LYS A 4 5.473 -1.633 -2.231 1.00 0.00 C ATOM 50 C LYS A 4 4.020 -1.748 -2.700 1.00 0.00 C ATOM 51 O LYS A 4 3.623 -1.150 -3.680 1.00 0.00 O ATOM 52 CB LYS A 4 6.386 -2.505 -3.093 1.00 0.00 C ATOM 53 CG LYS A 4 6.249 -2.097 -4.561 1.00 0.00 C ATOM 54 CD LYS A 4 6.840 -3.191 -5.451 1.00 0.00 C ATOM 55 CE LYS A 4 8.245 -2.783 -5.898 1.00 0.00 C ATOM 56 NZ LYS A 4 8.907 -4.057 -6.295 1.00 0.00 N ATOM 0 H LYS A 4 6.253 -2.966 -0.758 1.00 0.00 H new ATOM 0 HA LYS A 4 5.743 -0.579 -2.289 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.421 -2.396 -2.770 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.123 -3.556 -2.971 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.199 -1.939 -4.809 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.764 -1.153 -4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.880 -4.135 -4.907 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.202 -3.351 -6.321 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.206 -2.082 -6.732 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.788 -2.290 -5.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.877 -3.859 -6.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.935 -4.702 -5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 8.371 -4.500 -7.069 1.00 0.00 H new ATOM 70 N ILE A 5 3.224 -2.512 -2.004 1.00 0.00 N ATOM 71 CA ILE A 5 1.797 -2.666 -2.408 1.00 0.00 C ATOM 72 C ILE A 5 0.886 -2.558 -1.182 1.00 0.00 C ATOM 73 O ILE A 5 -0.316 -2.698 -1.277 1.00 0.00 O ATOM 74 CB ILE A 5 1.709 -4.064 -3.020 1.00 0.00 C ATOM 75 CG1 ILE A 5 2.788 -4.218 -4.094 1.00 0.00 C ATOM 76 CG2 ILE A 5 0.330 -4.259 -3.653 1.00 0.00 C ATOM 77 CD1 ILE A 5 2.537 -5.500 -4.890 1.00 0.00 C ATOM 0 H ILE A 5 3.499 -3.036 -1.173 1.00 0.00 H new ATOM 0 HA ILE A 5 1.479 -1.893 -3.108 1.00 0.00 H new ATOM 0 HB ILE A 5 1.860 -4.811 -2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.778 -3.356 -4.761 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.774 -4.252 -3.631 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.268 -5.256 -4.089 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.440 -4.148 -2.889 1.00 0.00 H new ATOM 0 HG23 ILE A 5 0.178 -3.512 -4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.306 -5.610 -5.655 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.569 -6.358 -4.218 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.557 -5.447 -5.365 1.00 0.00 H new ATOM 89 N TRP A 6 1.449 -2.309 -0.031 1.00 0.00 N ATOM 90 CA TRP A 6 0.613 -2.193 1.198 1.00 0.00 C ATOM 91 C TRP A 6 0.179 -0.741 1.406 1.00 0.00 C ATOM 92 O TRP A 6 -0.867 -0.469 1.962 1.00 0.00 O ATOM 93 CB TRP A 6 1.522 -2.650 2.340 1.00 0.00 C ATOM 94 CG TRP A 6 0.938 -3.864 2.989 1.00 0.00 C ATOM 95 CD1 TRP A 6 1.639 -4.963 3.353 1.00 0.00 C ATOM 96 CD2 TRP A 6 -0.448 -4.122 3.358 1.00 0.00 C ATOM 97 NE1 TRP A 6 0.771 -5.879 3.921 1.00 0.00 N ATOM 98 CE2 TRP A 6 -0.526 -5.407 3.946 1.00 0.00 C ATOM 99 CE3 TRP A 6 -1.633 -3.374 3.240 1.00 0.00 C ATOM 100 CZ2 TRP A 6 -1.737 -5.930 4.402 1.00 0.00 C ATOM 101 CZ3 TRP A 6 -2.854 -3.898 3.697 1.00 0.00 C ATOM 102 CH2 TRP A 6 -2.905 -5.173 4.277 1.00 0.00 C ATOM 0 H TRP A 6 2.451 -2.181 0.112 1.00 0.00 H new ATOM 0 HA TRP A 6 -0.296 -2.791 1.137 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.519 -2.873 1.959 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.632 -1.851 3.073 1.00 0.00 H new ATOM 0 HD1 TRP A 6 2.702 -5.102 3.222 1.00 0.00 H new ATOM 0 HE1 TRP A 6 1.055 -6.791 4.278 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.604 -2.390 2.795 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.771 -6.913 4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.758 -3.315 3.601 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -3.846 -5.570 4.627 1.00 0.00 H new ATOM 113 N LYS A 7 0.973 0.194 0.965 1.00 0.00 N ATOM 114 CA LYS A 7 0.602 1.627 1.138 1.00 0.00 C ATOM 115 C LYS A 7 -0.618 1.970 0.275 1.00 0.00 C ATOM 116 O LYS A 7 -1.469 2.733 0.687 1.00 0.00 O ATOM 117 CB LYS A 7 1.831 2.418 0.684 1.00 0.00 C ATOM 118 CG LYS A 7 3.047 1.988 1.507 1.00 0.00 C ATOM 119 CD LYS A 7 3.995 3.176 1.680 1.00 0.00 C ATOM 120 CE LYS A 7 4.270 3.812 0.316 1.00 0.00 C ATOM 121 NZ LYS A 7 4.705 2.683 -0.553 1.00 0.00 N ATOM 0 H LYS A 7 1.862 0.029 0.493 1.00 0.00 H new ATOM 0 HA LYS A 7 0.331 1.860 2.168 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.017 2.245 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.655 3.487 0.807 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.727 1.620 2.482 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.563 1.167 1.010 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.555 3.911 2.354 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.929 2.846 2.134 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.378 4.295 -0.082 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.043 4.577 0.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.403 3.026 -1.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.135 1.939 0.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.882 2.295 -1.056 1.00 0.00 H new ATOM 135 N PRO A 8 -0.670 1.390 -0.897 1.00 0.00 N ATOM 136 CA PRO A 8 -1.835 1.680 -1.775 1.00 0.00 C ATOM 137 C PRO A 8 -3.011 0.769 -1.411 1.00 0.00 C ATOM 138 O PRO A 8 -4.142 1.204 -1.322 1.00 0.00 O ATOM 139 CB PRO A 8 -1.333 1.371 -3.181 1.00 0.00 C ATOM 140 CG PRO A 8 -0.229 0.390 -2.984 1.00 0.00 C ATOM 141 CD PRO A 8 0.389 0.691 -1.646 1.00 0.00 C ATOM 0 HA PRO A 8 -2.191 2.706 -1.678 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.126 0.954 -3.802 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.977 2.272 -3.681 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -0.610 -0.631 -3.013 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.511 0.477 -3.780 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.698 -0.222 -1.137 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.278 1.313 -1.751 1.00 0.00 H new ATOM 149 N ILE A 9 -2.751 -0.493 -1.199 1.00 0.00 N ATOM 150 CA ILE A 9 -3.854 -1.431 -0.841 1.00 0.00 C ATOM 151 C ILE A 9 -4.669 -0.866 0.326 1.00 0.00 C ATOM 152 O ILE A 9 -5.809 -1.230 0.534 1.00 0.00 O ATOM 153 CB ILE A 9 -3.150 -2.729 -0.436 1.00 0.00 C ATOM 154 CG1 ILE A 9 -2.729 -3.491 -1.695 1.00 0.00 C ATOM 155 CG2 ILE A 9 -4.102 -3.601 0.386 1.00 0.00 C ATOM 156 CD1 ILE A 9 -1.906 -4.718 -1.298 1.00 0.00 C ATOM 0 H ILE A 9 -1.824 -0.915 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 9 -4.552 -1.588 -1.664 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.271 -2.490 0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -3.610 -3.798 -2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -2.143 -2.842 -2.347 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.596 -4.523 0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.407 -3.062 1.283 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.983 -3.840 -0.210 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.606 -5.261 -2.195 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -1.018 -4.399 -0.753 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -2.507 -5.369 -0.664 1.00 0.00 H new ATOM 168 N LYS A 10 -4.092 0.022 1.089 1.00 0.00 N ATOM 169 CA LYS A 10 -4.834 0.609 2.241 1.00 0.00 C ATOM 170 C LYS A 10 -5.824 1.667 1.749 1.00 0.00 C ATOM 171 O LYS A 10 -6.894 1.835 2.300 1.00 0.00 O ATOM 172 CB LYS A 10 -3.758 1.247 3.119 1.00 0.00 C ATOM 173 CG LYS A 10 -4.359 1.618 4.477 1.00 0.00 C ATOM 174 CD LYS A 10 -5.241 2.858 4.322 1.00 0.00 C ATOM 175 CE LYS A 10 -5.141 3.718 5.584 1.00 0.00 C ATOM 176 NZ LYS A 10 -5.906 4.956 5.268 1.00 0.00 N ATOM 0 H LYS A 10 -3.140 0.366 0.965 1.00 0.00 H new ATOM 0 HA LYS A 10 -5.413 -0.138 2.784 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.927 0.555 3.254 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.357 2.136 2.632 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -4.947 0.787 4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.565 1.811 5.198 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.927 3.434 3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.276 2.562 4.152 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.563 3.203 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -4.103 3.946 5.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -5.883 5.597 6.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.478 5.429 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.892 4.708 5.050 1.00 0.00 H new ATOM 190 N LYS A 11 -5.475 2.381 0.716 1.00 0.00 N ATOM 191 CA LYS A 11 -6.393 3.430 0.187 1.00 0.00 C ATOM 192 C LYS A 11 -7.401 2.810 -0.785 1.00 0.00 C ATOM 193 O LYS A 11 -8.596 2.974 -0.643 1.00 0.00 O ATOM 194 CB LYS A 11 -5.486 4.420 -0.544 1.00 0.00 C ATOM 195 CG LYS A 11 -4.715 5.259 0.478 1.00 0.00 C ATOM 196 CD LYS A 11 -3.229 5.269 0.114 1.00 0.00 C ATOM 197 CE LYS A 11 -2.781 6.706 -0.164 1.00 0.00 C ATOM 198 NZ LYS A 11 -1.435 6.574 -0.789 1.00 0.00 N ATOM 0 H LYS A 11 -4.593 2.284 0.214 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.968 3.911 0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.790 3.884 -1.189 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.081 5.068 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.103 6.277 0.495 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.852 4.849 1.479 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.641 4.845 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.054 4.646 -0.763 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.478 7.215 -0.830 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.734 7.290 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.060 7.519 -1.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.792 6.092 -0.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.512 6.019 -1.665 1.00 0.00 H new ATOM 212 N LEU A 12 -6.927 2.101 -1.773 1.00 0.00 N ATOM 213 CA LEU A 12 -7.858 1.473 -2.755 1.00 0.00 C ATOM 214 C LEU A 12 -8.929 0.661 -2.024 1.00 0.00 C ATOM 215 O LEU A 12 -10.082 0.648 -2.407 1.00 0.00 O ATOM 216 CB LEU A 12 -6.978 0.559 -3.607 1.00 0.00 C ATOM 217 CG LEU A 12 -6.731 1.211 -4.968 1.00 0.00 C ATOM 218 CD1 LEU A 12 -5.230 1.225 -5.264 1.00 0.00 C ATOM 219 CD2 LEU A 12 -7.456 0.413 -6.054 1.00 0.00 C ATOM 0 H LEU A 12 -5.936 1.929 -1.943 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.381 2.213 -3.360 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.029 0.376 -3.102 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.461 -0.409 -3.738 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.108 2.234 -4.954 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.055 1.690 -6.234 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.712 1.792 -4.491 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.852 0.203 -5.278 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.281 0.877 -7.025 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -7.079 -0.610 -6.067 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.526 0.402 -5.845 1.00 0.00 H new ATOM 231 N PHE A 13 -8.555 -0.016 -0.977 1.00 0.00 N ATOM 232 CA PHE A 13 -9.548 -0.829 -0.220 1.00 0.00 C ATOM 233 C PHE A 13 -9.883 -0.149 1.111 1.00 0.00 C ATOM 234 O PHE A 13 -9.223 0.787 1.516 1.00 0.00 O ATOM 235 CB PHE A 13 -8.857 -2.171 0.022 1.00 0.00 C ATOM 236 CG PHE A 13 -9.007 -3.043 -1.201 1.00 0.00 C ATOM 237 CD1 PHE A 13 -10.278 -3.293 -1.732 1.00 0.00 C ATOM 238 CD2 PHE A 13 -7.874 -3.602 -1.805 1.00 0.00 C ATOM 239 CE1 PHE A 13 -10.417 -4.102 -2.866 1.00 0.00 C ATOM 240 CE2 PHE A 13 -8.013 -4.411 -2.939 1.00 0.00 C ATOM 241 CZ PHE A 13 -9.284 -4.661 -3.470 1.00 0.00 C ATOM 0 H PHE A 13 -7.603 -0.043 -0.611 1.00 0.00 H new ATOM 0 HA PHE A 13 -10.487 -0.946 -0.762 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.801 -2.014 0.242 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -9.293 -2.665 0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -11.152 -2.861 -1.267 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.893 -3.409 -1.396 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.398 -4.295 -3.275 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.139 -4.843 -3.404 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.391 -5.285 -4.345 1.00 0.00 H new